Reconstruction defects on partial dislocations in semiconductors

Using ab initio total energy calculations, we investigated the structural and electronic properties of reconstruction defects, or antiphase defects, in the core of a 30 degrees partial dislocation in silicon and gallium arsenide. In GaAs, we identified two different reconstruction defects in the dislocation cores, corresponding to a Ga undercoordinated atom, and an As undercoordinated atom. Formation energies of these reconstruction defects were compared to experimental results on the concentration of electrically active centers in deformed semiconducting materials. (C) 2001 American Institute of Physics.